v0.10.2

[0.10.2]

Added

• Accelerated graph build routine if matscipy is installed @hexagonerose
• matscipy vs. ase neighborlist unit test
• If valid set is not given but data_divide_ratio is given, validaset is created using random split. (shift, scale, and conv_denoiminator uses original whole statistics)

Changed

• matscipy is included as a dependency
• data_divide_ration defaults to 0.0 (meaning not used)

Fixed

• For torch version >= 2.4.0, Loading graph dataset no more raises warnings.
• Raise error when unknown element is found (SevenNetCalculator)

What's Changed

• [Feat] change ase.neighborlist to from matscipy.neighbours by @hexagonrose in #124
• [refactor] make _remove_self_edges be skipped when doing matscipy graph build by @hexagonrose in #129
• docs: update sevenn_graph_build of README.md by @YutackPark in #128
• [Feat] add graph build test of ase and matscipy in pytest by @hexagonrose in #131
• Add: data split by @YutackPark in #134

New Contributors

• @hexagonrose made their first contribution in #124

Full Changelog: v0.10.1...v0.10.2